Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:43:41 UTC |
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Update Date | 2022-03-07 02:56:52 UTC |
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HMDB ID | HMDB0041082 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (5Z,8Z)-1,5,8-Heptadecatriene |
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Description | (5Z,8Z)-1,5,8-Heptadecatriene belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds (5Z,8Z)-1,5,8-Heptadecatriene has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make (5Z,8Z)-1,5,8-heptadecatriene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (5Z,8Z)-1,5,8-Heptadecatriene. |
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Structure | InChI=1S/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,9,11,15,17H,1,4-8,10,12-14,16H2,2H3/b11-9+,17-15+ |
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Synonyms | Not Available |
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Chemical Formula | C17H30 |
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Average Molecular Weight | 234.4201 |
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Monoisotopic Molecular Weight | 234.23475096 |
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IUPAC Name | (5E,8E)-heptadeca-1,5,8-triene |
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Traditional Name | (5E,8E)-heptadeca-1,5,8-triene |
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CAS Registry Number | 145297-96-7 |
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SMILES | CCCCCCCC\C=C\C\C=C\CCC=C |
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InChI Identifier | InChI=1S/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,9,11,15,17H,1,4-8,10,12-14,16H2,2H3/b11-9+,17-15+ |
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InChI Key | MYHCPULNJBZGRM-HFPDKQRBSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds. |
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Kingdom | Organic compounds |
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Super Class | Hydrocarbons |
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Class | Unsaturated hydrocarbons |
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Sub Class | Olefins |
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Direct Parent | Alkatrienes |
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Alternative Parents | |
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Substituents | - Alkatriene
- Unsaturated aliphatic hydrocarbon
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4s-9600000000-bd50c70c4da5e4124c0a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 10V, Positive-QTOF | splash10-000i-0090000000-c3a9ef51bcd447603b5f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 20V, Positive-QTOF | splash10-000i-9770000000-35876b22369956027daf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 40V, Positive-QTOF | splash10-0006-9400000000-dab44a6148b8e54e9679 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 10V, Negative-QTOF | splash10-001i-0090000000-8619dfe1d16ffe8ae768 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 20V, Negative-QTOF | splash10-001i-0090000000-8fb6052b9464db1e3377 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 40V, Negative-QTOF | splash10-00o3-4930000000-82b3a62d894cb62edabd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 10V, Negative-QTOF | splash10-001i-0090000000-1e57a98cc7f3d8408756 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 20V, Negative-QTOF | splash10-001i-0090000000-0b2033b64ed6c76beee8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 40V, Negative-QTOF | splash10-007o-5930000000-033c5827fe8fe2c63a63 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 10V, Positive-QTOF | splash10-000i-3390000000-1e6efa6fcf36b8ff303f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 20V, Positive-QTOF | splash10-0api-9310000000-3ab539b58cfbfb9f0972 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5Z,8Z)-1,5,8-Heptadecatriene 40V, Positive-QTOF | splash10-0a5c-9100000000-4ff853cf4fea2bdda473 | 2021-09-25 | Wishart Lab | View Spectrum |
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